1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 58028
• Molecular Formular: C14H18FNO
• Molecular Mass: 235.2972232
• Monoisotopic Mass: 235.13724242
• SMILES: N1(c2c(cc(C(=O)C)cc2)F)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C14H18FNO/c1-10-5-7-16(8-6-10)14-4-3-12(11(2)17)9-13(14)15/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: KABKVMCSWOIKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]ethanone
• Synonyms: 1-[3-Fluoro-4-(4-methylpiperidin-1-yl)phenyl]-ethanone

Database IDs

• MDL Number: MFCD01909930
• PubChem SID: 162062791
• PubChem CID: 616481

CALCULATED PROPERTIES

• Acid pKa: 16.338451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9190223
• LogD (pH = 7.4): 2.9190242
• Log P: 2.9190245
• Molar Refractivity: 67.7964 cm^3
• Polarizability: 25.17754 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false